[2-oxidanylidene-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-(1,3-benzothiazol-2-ylamino)butanoate

Systemtic Name: [2-oxidanylidene-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-(1,3-benzothiazol-2-ylamino)butanoate Openeye Name: [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-(1,3-benzothiazol-2-ylamino)butanoate CAS Name: 4-(1,3-benzothiazol-2-ylamino)butanoic acid [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] ester IUPAC Name: [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-(1,3-benzothiazol-2-ylamino)butanoate Traditional Name: 4-(1,3-benzothiazol-2-ylamino)butyric acid [2-keto-2-(3-phenyl-2-pyrazolin-1-yl)ethyl] ester Formula: C22H22N4O3S MolecularWeight: 422.50008

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(N=C1C2=CC=CC=C2)C(=O)COC(=O)CCCNC3=NC4=CC=CC=C4S3

Isomeric SMILES

C1CN(N=C1C2=CC=CC=C2)C(=O)COC(=O)CCCNC3=NC4=CC=CC=C4S3

InChI

InChI=1S/C22H22N4O3S/c27-20(26-14-12-17(25-26)16-7-2-1-3-8-16)15-29-21(28)11-6-13-23-22-24-18-9-4-5-10-19(18)30-22/h1-5,7-10H,6,11-15H2,(H,23,24)